ChemSpider 2D Image | N-(1-Naphthyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide | C19H15NO3

N-(1-Naphthyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID2067988

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Benzodioxin-2-carboxamide, 2,3-dihydro-N-1-naphthalenyl- [ACD/Index Name]
N-(1-Naphthyl)-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid naphthalen-1-ylamide
2H,3H-benzo[e]1,4-dioxan-2-yl-N-naphthylcarboxamide
304888-68-4 [RN]
N-(naphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
N-1-naphthyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00712884 [DBID]
ChemDiv1_001254 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.5±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±29.8 °C
    Index of Refraction: 1.693
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.20
    ACD/KOC (pH 5.5): 1686.38
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.20
    ACD/KOC (pH 7.4): 1686.38
    Polar Surface Area: 48 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 231.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.343
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0762
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4434
   Biowin6 (MITI Non-Linear Model):   0.2093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5061
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  99.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.2857 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.464E+004
      Log Koc:  4.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+009  hours   (8.862E+007 days)
    Half-Life from Model Lake :  2.32E+010  hours   (9.668E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000218        1.36         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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